(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C22H32O2 — CID 54021161

IUPAC(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCCC1CCC2C[C@H](C(=O)Oc3ccc(C)cc3)CC[C@@H]2C1
InChIInChI=1S/C22H32O2/c1-3-4-5-17-8-9-19-15-20(11-10-18(19)14-17)22(23)24-21-12-6-16(2)7-13-21/h6-7,12-13,17-20H,3-5,8-11,14-15H2,1-2H3/t17?,18-,19?,20-/m1/s1
InChIKeyKYZXXQYFFHLRQB-CQJJOKNBSA-N
MW328.50 g/mol
LogP5.92
Rot. Bonds5

About (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 54021161) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID54021161
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCCC1CCC2C[C@H](C(=O)Oc3ccc(C)cc3)CC[C@@H]2C1
InChIInChI=1S/C22H32O2/c1-3-4-5-17-8-9-19-15-20(11-10-18(19)14-17)22(23)24-21-12-6-16(2)7-13-21/h6-7,12-13,17-20H,3-5,8-11,14-15H2,1-2H3/t17?,18-,19?,20-/m1/s1
InChIKeyKYZXXQYFFHLRQB-CQJJOKNBSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
(4-propoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57080681
(4-methoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866991
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57082705
(4-butylphenyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57220026
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(trifluoromethyl)phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868902
(4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54570508
(4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869594
(4-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866770
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 54021161) is (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is CCCCC1CCC2C[C@H](C(=O)Oc3ccc(C)cc3)CC[C@@H]2C1.
What is the InChIKey of (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is KYZXXQYFFHLRQB-CQJJOKNBSA-N. The full InChI is InChI=1S/C22H32O2/c1-3-4-5-17-8-9-19-15-20(11-10-18(19)14-17)22(23)24-21-12-6-16(2)7-13-21/h6-7,12-13,17-20H,3-5,8-11,14-15H2,1-2H3/t17?,18-,19?,20-/m1/s1.
What are the key properties of (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 328.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 54021161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).